Molecule card · MolClass #30398
4249253
4249253: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4249253Antifungal Pump Inhibitors · compound_name4249253Mitochondrial Fusion · compound_name
- MolClass ID
- 30398
- InChIKey
- CJNOSBLATHYVBH-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CC2CNc3ccccc3(CN2)
- Standard InChI
- InChI=1S/C16H18N2/c1-2-6-13(7-3-1)10-15-12-18-16-9-5-4-8-14(16)11-17-15/h1-9,15,17-18H,10-12H2
- Stored Murcko scaffold
- c1ccc(cc1)CC2NCc3ccccc3NC2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.875
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 4249253
Mitochondrial Fusion
Dataset #19 · 4249253